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NaHSO4·H2O: A Promising Deep-Ultraviolet Nonlinear-Optical Bisulfate with Large Birefringence and a Second-Harmonic-Generation Effect
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2022-11-30 , DOI: 10.1021/acs.inorgchem.2c03743
Han Li 1, 2 , Haotian Tian 1, 2 , Chensheng Lin 1 , Xin Zhao 1, 2 , Chao Wang 1, 2 , Ning Ye 3 , Min Luo 1, 4
Affiliation  

Searching on the functional building units with ultrawide band gaps, large hyperpolarizabilities, and strong anisotropies is the key to finding new deep-ultraviolet (DUV) nonlinear-optical (NLO) materials. In this study, the polar covalent tetrahedral unit [SO3(OH)] is studied by theoretical calculation and its excellent DUV optical properties are revealed. Moreover, we thoroughly investigate the known bisulfates, finding a promising DUV NLO crystal, NaHSO4·H2O. It exhibits a large second-harmonic-generation (SHG) response of 1.5 times that of KH2PO4 and a short cutoff edge (shorter than 190 nm). Meanwhile, it has the largest birefringence of 0.042 at 546 nm among the DUV NLO sulfates. Our study suggests that bisulfates should be fresh and ideal DUV NLO candidates.

中文翻译:

NaHSO4·H2O:具有大双折射和二次谐波产生效应的有前途的深紫外非线性光学硫酸氢盐

寻找具有超宽带隙、大超极化率和强各向异性的功能结构单元是寻找新的深紫外 (DUV) 非线性光学 (NLO) 材料的关键。本研究通过理论计算研究了极性共价四面体单元[SO 3 (OH)] − ,揭示了其优异的深紫外光学特性。此外,我们彻底研究了已知的硫酸氢盐,发现了一种很有前途的 DUV NLO 晶体 NaHSO 4 ·H 2 O。它的二次谐波产生 (SHG) 响应是 KH 2 PO 4的 1.5 倍和短截止边缘(短于 190 nm)。同时,它在 DUV NLO 硫酸盐中在 546 nm 处具有最大的双折射,为 0.042。我们的研究表明,硫酸氢盐应该是新的和理想的 DUV NLO 候选物。
更新日期:2022-11-30
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